N'-(2,5-dimethylphenyl)-N-[3-(pyrrolidin-1-yl)propyl]propanediamide

• ChemBase编号: 686859
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)NCCCN1CCCC1
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCCCN1CCCC1
• InChI: InChI=1S/C18H27N3O2/c1-14-6-7-15(2)16(12-14)20-18(23)13-17(22)19-8-5-11-21-9-3-4-10-21/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: VODZAAYLFLCRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,5-dimethylphenyl)-N-[3-(pyrrolidin-1-yl)propyl]propanediamide
• IUPAC传统名: N'-(2,5-dimethylphenyl)-N-[3-(pyrrolidin-1-yl)propyl]propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-(3-pyrrolidin-1-ylpropyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.18999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3064777
• LogD (pH = 7.4): 0.09763699
• Log P: 2.0311625
• 摩尔折射率: 94.4919 cm^3
• 极化性: 35.47469 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.18
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7